4-(cyclopropylmethyl)-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 365558
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1cc(=O)n2c([nH]1)cc(n2)C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)17-12-23(7-6-19(26)24(17)10-15-4-5-15)11-16-9-20(27)25-18(21-16)8-14(3)22-25/h8-9,13,15,17,21H,4-7,10-12H2,1-3H3
• InChIKey: DUAWJVFEQATTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-diazepan-5-one
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36524412
• LogD (pH = 7.4): 1.1433679
• Log P: 1.3693742
• 摩尔折射率: 106.295 cm^3
• 极化性: 39.871986 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5